SCHEMBL6873292

SCHEMBL6873292

COc1ccc2[nH]c([S+]([O-])Cc3cc(OCC(F)(F)F)ccn3)nc2c1

nearest known ligand 0.40

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
NOS2 P35228 10/20 0.40
NOS1 P29475 9/20 0.40
NOS3 P29474 7/20 0.40
ATP4A P20648 6/20 0.39
ATP4B P51164 6/20 0.39
ATP1A1 P05023 4/20 0.39
ATP1B1 P05026 4/20 0.39
ATP1A3 P13637 4/20 0.39
ATP1B2 P14415 4/20 0.39
ATP1A2 P50993 4/20 0.39
ATP1B3 P54709 4/20 0.39
FXYD2 P54710 4/20 0.39
ATP1A4 Q13733 4/20 0.39
CYP2C9 P11712 1/20 0.36
DYRK1A Q13627 1/20 0.36
BCHE P06276 1/20 0.34
CBFB Q13951 1/20 0.34

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL9527842 1.00 NOS2 (0.40) NOS2NOS1NOS3ATP4AATP4B
SCHEMBL6487983 0.89 ATP4A (0.44) NOS2NOS1NOS3ATP4AATP4B
SCHEMBL11005003 0.88 ATP4A (0.43) NOS2NOS1NOS3ATP4AATP4B
SCHEMBL5662760 0.88 NOS2 (0.41) NOS2NOS1NOS3ATP4AATP4B
SCHEMBL9526743 0.87 ATP4A (0.42) NOS2NOS1NOS3ATP4AATP4B
SCHEMBL9526670 0.87 ATP4A (0.42) NOS2NOS1NOS3ATP4AATP4B
SCHEMBL11093612 0.87 NOS2 (0.41) NOS2NOS1NOS3ATP4AATP4B
SCHEMBL11089020 0.87 NOS2 (0.41) NOS2NOS1NOS3ATP4AATP4B
SCHEMBL11093614 0.87 NOS2 (0.41) NOS2NOS1NOS3ATP4AATP4B
SCHEMBL9379675 0.86 ATP4A (0.54) NOS2NOS1NOS3ATP4AATP4B

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4628098-A Including Prevacid (TM) lansoprazole, 2-(3-methyl-4-(2,2,2-trifluoroethoxy)-5-methyl-pyrid-2 -yl)methylsulfinylbenzimidazole; proton pump inhibitors, antiulcer, antisecretory agents TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 1986-12-09 US claimed
US-20140328861-A1 Combination of CRTH2 Antagonist and a Proton Pump Inhibitor for the Treatment of Eosinophilic Esophagitis ATOPIX THERAPEUTICS LTD (GB) 2014-11-06 US disclosed
EP-2790696-A1 COMBINATION OF CRTH2 ANTAGONIST AND A PROTON PUMP INHIBITOR FOR THE TREATMENT OF EOSINOPHILIC ESOPHAGITIS Atopix Therapeutics Limited (GB) 2014-10-22 EP disclosed
WO-2013088109-A1 COMBINATION OF CRTH2 ANTAGONIST AND A PROTON PUMP INHIBITOR FOR THE TREATMENT OF EOSINOPHILIC ESOPHAGITIS OXAGEN LIMITED (GB) 2013-06-20 WO disclosed
US-20040258621-A1 Method of treating snoring and other obstructive breathing disorders SOHNSTEARNS & STERN 2004-12-23 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20040258621-A1 Method of treating snoring and other obstructive breathing disorders HRH2, HRH1, HRH4 NOS2 424/4885NOS1 362/4885NOS3 426/4885
US-20140328861-A1 Combination of CRTH2 Antagonist and a Proton Pump Inhibitor for the Treatment of Eosinophilic Esophagitis HRH2, HRH1, HRH4 NOS2 3162/4885NOS1 4105/4885NOS3 3784/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.